{"id":"https://openalex.org/W4403749109","doi":"https://doi.org/10.1103/physrevb.110.165159","title":"Chemical bond based machine learning model for dipole moment: Application to dielectric properties of liquid methanol and ethanol","display_name":"Chemical bond based machine learning model for dipole moment: Application to dielectric properties of liquid methanol and ethanol","publication_year":2024,"publication_date":"2024-10-25","ids":{"openalex":"https://openalex.org/W4403749109","doi":"https://doi.org/10.1103/physrevb.110.165159"},"language":"en","primary_location":{"id":"doi:10.1103/physrevb.110.165159","doi":"https://doi.org/10.1103/physrevb.110.165159","is_oa":true,"landing_page_url":"https://doi.org/10.1103/physrevb.110.165159","pdf_url":"http://link.aps.org/pdf/10.1103/PhysRevB.110.165159","source":{"id":"https://openalex.org/S4210237713","display_name":"Physical review. B./Physical review. B","issn_l":"2469-9950","issn":["2469-9950","2469-9969","2469-9977"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-2","norway-2","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320261","host_organization_name":"American Physical Society","host_organization_lineage":["https://openalex.org/P4310320261"],"host_organization_lineage_names":["American Physical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review B","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["arxiv","crossref","datacite"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"http://link.aps.org/pdf/10.1103/PhysRevB.110.165159","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5054886947","display_name":"Tomohito Amano","orcid":"https://orcid.org/0000-0003-4275-1446","observed_orcids":["https://orcid.org/0000-0003-4275-1446"]},"institutions":[{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Tomohito Amano","raw_affiliation_strings":["The University of Tokyo","Department of Physics, The University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113-0033, Japan"],"raw_orcid":"https://orcid.org/0000-0003-4275-1446","affiliations":[{"raw_affiliation_string":"The University of Tokyo","institution_ids":["https://openalex.org/I74801974"]},{"raw_affiliation_string":"Department of Physics, The University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113-0033, Japan","institution_ids":["https://openalex.org/I74801974"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111683460","display_name":"Tamio Yamazaki","orcid":"https://orcid.org/0009-0007-6673-9608","observed_orcids":["https://orcid.org/0009-0007-6673-9608"]},"institutions":[{"id":"https://openalex.org/I4210134490","display_name":"JSR (Japan)","ror":"https://ror.org/03ks0tt05","country_code":"JP","type":"company","lineage":["https://openalex.org/I4210134490"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Tamio Yamazaki","raw_affiliation_strings":["JSR-UTokyo Collaboration Hub","JSR-UTokyo Collaboration Hub, CURIE, JSR Corporation, 1-9-2, Higashi-Shinbashi, Minato-ku, Tokyo 105-8640, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"JSR-UTokyo Collaboration Hub","institution_ids":[]},{"raw_affiliation_string":"JSR-UTokyo Collaboration Hub, CURIE, JSR Corporation, 1-9-2, Higashi-Shinbashi, Minato-ku, Tokyo 105-8640, Japan","institution_ids":["https://openalex.org/I4210134490"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5033421801","display_name":"Shinji Tsuneyuki","orcid":"https://orcid.org/0009-0004-8790-7429","observed_orcids":["https://orcid.org/0009-0004-8790-7429"]},"institutions":[{"id":"https://openalex.org/I4405287287","display_name":"Institute for Physics of Intelligence","ror":"https://ror.org/04qartm12","country_code":"JP","type":"facility","lineage":["https://openalex.org/I4405287287","https://openalex.org/I74801974"]},{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Shinji Tsuneyuki","raw_affiliation_strings":["The University of Tokyo","Department of Physics, The University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113-0033, Japan","Institute for Physics of Intelligence, The University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113-0033, Japan"],"raw_orcid":"https://orcid.org/0009-0004-8790-7429","affiliations":[{"raw_affiliation_string":"The University of Tokyo","institution_ids":["https://openalex.org/I74801974"]},{"raw_affiliation_string":"Department of Physics, The University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113-0033, Japan","institution_ids":["https://openalex.org/I74801974"]},{"raw_affiliation_string":"Institute for Physics of Intelligence, The University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113-0033, Japan","institution_ids":["https://openalex.org/I4405287287","https://openalex.org/I74801974"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":1.5747,"has_fulltext":true,"cited_by_count":18,"citation_normalized_percentile":{"value":0.82573168,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":98,"max":99},"biblio":{"volume":"110","issue":"16","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.8521000146865845,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.8521000146865845,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.12700000405311584,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.0038999998942017555,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/chemical-bonds","display_name":"chemical bonds","score":0.5669999718666077},{"id":"https://openalex.org/keywords/wannier-centers","display_name":"Wannier centers","score":0.9580000042915344},{"id":"https://openalex.org/keywords/neural-network","display_name":"artificial neural networks","score":0.6129999756813049},{"id":"https://openalex.org/keywords/liquid-methanol","display_name":"liquid methanol","score":0.8529999852180481},{"id":"https://openalex.org/keywords/liquid-ethanol","display_name":"liquid ethanol","score":0.9940000176429749},{"id":"https://openalex.org/keywords/dielectric-properties","display_name":"dielectric properties","score":0.8500000238418579},{"id":"https://openalex.org/keywords/dielectric-constant","display_name":"dielectric constant","score":0.7749999761581421},{"id":"https://openalex.org/keywords/terahertz-absorption-spectra","display_name":"terahertz absorption spectra","score":0.8299999833106995},{"id":"https://openalex.org/keywords/molecular-liquids","display_name":"molecular liquids","score":0.7329999804496765},{"id":"https://openalex.org/keywords/librational-motion","display_name":"librational motion","score":0.8029999732971191},{"id":"https://openalex.org/keywords/linear-motion","display_name":"translational motion","score":0.9279999732971191}],"concepts":[{"id":"https://openalex.org/C133386390","wikidata":"https://www.wikidata.org/wiki/Q184996","display_name":"Dielectric","level":2,"score":0.7328715920448303},{"id":"https://openalex.org/C179254644","wikidata":"https://www.wikidata.org/wiki/Q13222844","display_name":"Moment (physics)","level":2,"score":0.7326297760009766},{"id":"https://openalex.org/C173523689","wikidata":"https://www.wikidata.org/wiki/Q215589","display_name":"Dipole","level":2,"score":0.7290068864822388},{"id":"https://openalex.org/C2779607525","wikidata":"https://www.wikidata.org/wiki/Q14982","display_name":"Methanol","level":2,"score":0.7157157063484192},{"id":"https://openalex.org/C162120991","wikidata":"https://www.wikidata.org/wiki/Q506623","display_name":"Bond dipole moment","level":4,"score":0.6007592082023621},{"id":"https://openalex.org/C2780161600","wikidata":"https://www.wikidata.org/wiki/Q153","display_name":"Ethanol","level":2,"score":0.5091482996940613},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.49015530943870544},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.37482625246047974},{"id":"https://openalex.org/C198990423","wikidata":"https://www.wikidata.org/wiki/Q331882","display_name":"Transition dipole moment","level":3,"score":0.33269351720809937},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.31480029225349426},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.2757090628147125},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2391606867313385},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.17892658710479736},{"id":"https://openalex.org/C74650414","wikidata":"https://www.wikidata.org/wiki/Q11397","display_name":"Classical mechanics","level":1,"score":0.12090489268302917}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1103/physrevb.110.165159","doi":"https://doi.org/10.1103/physrevb.110.165159","is_oa":true,"landing_page_url":"https://doi.org/10.1103/physrevb.110.165159","pdf_url":"http://link.aps.org/pdf/10.1103/PhysRevB.110.165159","source":{"id":"https://openalex.org/S4210237713","display_name":"Physical review. B./Physical review. B","issn_l":"2469-9950","issn":["2469-9950","2469-9969","2469-9977"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-2","norway-2","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320261","host_organization_name":"American Physical Society","host_organization_lineage":["https://openalex.org/P4310320261"],"host_organization_lineage_names":["American Physical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review B","raw_type":"journal-article"},{"id":"pmh:oai:arXiv.org:2407.08390","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/2407.08390","pdf_url":"https://arxiv.org/pdf/2407.08390","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},{"id":"doi:10.48550/arxiv.2407.08390","doi":"https://doi.org/10.48550/arxiv.2407.08390","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2407.08390","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"doi:10.1103/physrevb.110.165159","doi":"https://doi.org/10.1103/physrevb.110.165159","is_oa":true,"landing_page_url":"https://doi.org/10.1103/physrevb.110.165159","pdf_url":"http://link.aps.org/pdf/10.1103/PhysRevB.110.165159","source":{"id":"https://openalex.org/S4210237713","display_name":"Physical review. B./Physical review. B","issn_l":"2469-9950","issn":["2469-9950","2469-9969","2469-9977"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-2","norway-2","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320261","host_organization_name":"American Physical Society","host_organization_lineage":["https://openalex.org/P4310320261"],"host_organization_lineage_names":["American Physical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical Review B","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G167517535","display_name":null,"funder_award_id":"hp240148","funder_id":"https://openalex.org/F4320335125","funder_display_name":"RIKEN"},{"id":"https://openalex.org/G4505131154","display_name":null,"funder_award_id":"hp230124","funder_id":"https://openalex.org/F4320335125","funder_display_name":"RIKEN"},{"id":"https://openalex.org/G5341212650","display_name":null,"funder_award_id":"JPMJMI20A1","funder_id":"https://openalex.org/F4320320912","funder_display_name":"Ministry of Education, Culture, Sports, Science and Technology"},{"id":"https://openalex.org/G5921803673","display_name":null,"funder_award_id":"JP-MXS0118067246","funder_id":"https://openalex.org/F4320320912","funder_display_name":"Ministry of Education, Culture, Sports, Science and Technology"},{"id":"https://openalex.org/G7257739835","display_name":null,"funder_award_id":"JPMJMI20A1","funder_id":"https://openalex.org/F4320338243","funder_display_name":"JST-Mirai Program"},{"id":"https://openalex.org/G7329204592","display_name":null,"funder_award_id":"hp220331","funder_id":"https://openalex.org/F4320335125","funder_display_name":"RIKEN"},{"id":"https://openalex.org/G8943639424","display_name":null,"funder_award_id":"MXS0118067246","funder_id":"https://openalex.org/F4320320912","funder_display_name":"Ministry of Education, Culture, Sports, Science and Technology"}],"funders":[{"id":"https://openalex.org/F4320320912","display_name":"Ministry of Education, Culture, Sports, Science and Technology","ror":"https://ror.org/048rj2z13"},{"id":"https://openalex.org/F4320322832","display_name":"University of Tokyo","ror":"https://ror.org/057zh3y96"},{"id":"https://openalex.org/F4320335125","display_name":"RIKEN","ror":"https://ror.org/01sjwvz98"},{"id":"https://openalex.org/F4320338243","display_name":"JST-Mirai Program","ror":null}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4403749109.pdf","grobid_xml":"https://content.openalex.org/works/W4403749109.grobid-xml"},"referenced_works_count":111,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1553256942","https://openalex.org/W1970195082","https://openalex.org/W1973731071","https://openalex.org/W1978294764","https://openalex.org/W1985111350","https://openalex.org/W1989060947","https://openalex.org/W1991247472","https://openalex.org/W1992212332","https://openalex.org/W1995933153","https://openalex.org/W1996919868","https://openalex.org/W2003125385","https://openalex.org/W2003949305","https://openalex.org/W2009356898","https://openalex.org/W2009839234","https://openalex.org/W2012214628","https://openalex.org/W2012996960","https://openalex.org/W2015688756","https://openalex.org/W2018763953","https://openalex.org/W2019183592","https://openalex.org/W2021293666","https://openalex.org/W2023271753","https://openalex.org/W2023812284","https://openalex.org/W2024146103","https://openalex.org/W2024396914","https://openalex.org/W2025444507","https://openalex.org/W2028174310","https://openalex.org/W2029830270","https://openalex.org/W2031646977","https://openalex.org/W2032994005","https://openalex.org/W2034425157","https://openalex.org/W2037535298","https://openalex.org/W2037932750","https://openalex.org/W2038048798","https://openalex.org/W2038513799","https://openalex.org/W2040660112","https://openalex.org/W2041074466","https://openalex.org/W2041539742","https://openalex.org/W2042426345","https://openalex.org/W2042938036","https://openalex.org/W2043006869","https://openalex.org/W2044079554","https://openalex.org/W2044591029","https://openalex.org/W2045683699","https://openalex.org/W2046001409","https://openalex.org/W2051085106","https://openalex.org/W2052984135","https://openalex.org/W2054436021","https://openalex.org/W2055526416","https://openalex.org/W2057477511","https://openalex.org/W2058241222","https://openalex.org/W2058657879","https://openalex.org/W2059107683","https://openalex.org/W2063774715","https://openalex.org/W2065071727","https://openalex.org/W2067298490","https://openalex.org/W2069558618","https://openalex.org/W2071584413","https://openalex.org/W2074950413","https://openalex.org/W2077501220","https://openalex.org/W2077675934","https://openalex.org/W2085969315","https://openalex.org/W2086957099","https://openalex.org/W2100683491","https://openalex.org/W2117279615","https://openalex.org/W2129075739","https://openalex.org/W2147993766","https://openalex.org/W2148394134","https://openalex.org/W2150203814","https://openalex.org/W2164805481","https://openalex.org/W2200589053","https://openalex.org/W2331351613","https://openalex.org/W2337762266","https://openalex.org/W2498555269","https://openalex.org/W2505908204","https://openalex.org/W2598809967","https://openalex.org/W2604640033","https://openalex.org/W2614157797","https://openalex.org/W2755159604","https://openalex.org/W2765910566","https://openalex.org/W2768213699","https://openalex.org/W2775708988","https://openalex.org/W2782168729","https://openalex.org/W2788873578","https://openalex.org/W2792643794","https://openalex.org/W2923693308","https://openalex.org/W2964121744","https://openalex.org/W2964344211","https://openalex.org/W2970971581","https://openalex.org/W2992288658","https://openalex.org/W3003966510","https://openalex.org/W3007374999","https://openalex.org/W3013594480","https://openalex.org/W3013697879","https://openalex.org/W3016074441","https://openalex.org/W3022120464","https://openalex.org/W3035311051","https://openalex.org/W3084149713","https://openalex.org/W3112590057","https://openalex.org/W3165145747","https://openalex.org/W3170182061","https://openalex.org/W3207140364","https://openalex.org/W4220744729","https://openalex.org/W4220834411","https://openalex.org/W4292814104","https://openalex.org/W4360883565","https://openalex.org/W4383481598","https://openalex.org/W4383995031","https://openalex.org/W4384923751","https://openalex.org/W4386852201","https://openalex.org/W4401518083"],"related_works":["https://openalex.org/W4410957247","https://openalex.org/W7214558897","https://openalex.org/W4409737035","https://openalex.org/W4410883277","https://openalex.org/W7215033446","https://openalex.org/W3041051090","https://openalex.org/W7138446731","https://openalex.org/W6991011205","https://openalex.org/W3214332953","https://openalex.org/W6976879490"],"abstract_inverted_index":{"We":[0,20,77],"introduce":[1],"a":[2],"versatile":[3],"machine-learning":[4],"scheme":[5],"for":[6,46],"predicting":[7],"dipole":[8,65,81],"moments":[9],"of":[10,24,26,67,95,123,127,132],"molecular":[11,143],"liquids":[12,88,144],"to":[13,32,51,99,114,141,150],"study":[14,151],"dielectric":[15,84,105,153],"properties,":[16],"implemented":[17],"in":[18,71,86],".":[19],"attribute":[21],"the":[22,43,64,80,87,93,120,130,157],"center":[23],"mass":[25],"Wannier":[27,30,44,96],"functions,":[28],"called":[29],"centers,":[31],"each":[33,47],"chemical":[34,48],"bond":[35],"and":[36,54,83,134,145],"create":[37],"neural":[38,59],"network":[39,60],"models":[40,61],"that":[41,57,79],"predict":[42,63],"centers":[45,97],"bond.":[49],"Application":[50],"liquid":[52,69],"methanol":[53],"ethanol":[55],"shows":[56],"our":[58],"successfully":[62],"moment":[66,82],"various":[68],"configurations":[70],"close":[72],"agreement":[73],"with":[74,109],"DFT":[75],"calculations.":[76],"show":[78],"constant":[85],"are":[89],"greatly":[90],"enhanced":[91],"by":[92,156],"polarization":[94],"due":[98],"local":[100],"intermolecular":[101],"interactions.":[102],"The":[103],"calculated":[104],"spectra":[106,126],"quantitatively":[107],"agree":[108],"experiments":[110],"over":[111],"terahertz":[112],"(THz)":[113],"infrared":[115],"regions.":[116],"Furthermore,":[117],"we":[118],"investigate":[119],"physical":[121],"origin":[122],"THz":[124],"absorption":[125],"methanol,":[128],"confirming":[129],"importance":[131],"translational":[133],"librational":[135],"motions.":[136],"Our":[137],"method":[138],"is":[139],"applicable":[140],"other":[142],"can":[146],"be":[147],"widely":[148],"used":[149],"their":[152],"properties.":[154],"Published":[155],"American":[158],"Physical":[159],"Society":[160],"2024":[161]},"counts_by_year":[{"year":2026,"cited_by_count":10},{"year":2025,"cited_by_count":8}],"updated_date":"2026-11-10T11:39:43.021295","created_date":"2024-10-25T00:00:00"}
